2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid

C22H28N6O3 — CID 121248459

IUPAC2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid
SMILESCC(C)c1cnn2c(NCc3ccccc3CC(=O)O)nc(O[C@@H]3CCCNC3)nc12
InChIInChI=1S/C22H28N6O3/c1-14(2)18-13-25-28-20(18)26-22(31-17-8-5-9-23-12-17)27-21(28)24-11-16-7-4-3-6-15(16)10-19(29)30/h3-4,6-7,13-14,17,23H,5,8-12H2,1-2H3,(H,29,30)(H,24,26,27)/t17-/m1/s1
InChIKeyJEILIZMZSRFTBC-QGZVFWFLSA-N
MW424.51 g/mol
LogP2.62
Rot. Bonds8

About 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid

2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid (PubChem CID 121248459) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid
PubChem CID121248459
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid
SMILESCC(C)c1cnn2c(NCc3ccccc3CC(=O)O)nc(O[C@@H]3CCCNC3)nc12
InChIInChI=1S/C22H28N6O3/c1-14(2)18-13-25-28-20(18)26-22(31-17-8-5-9-23-12-17)27-21(28)24-11-16-7-4-3-6-15(16)10-19(29)30/h3-4,6-7,13-14,17,23H,5,8-12H2,1-2H3,(H,29,30)(H,24,26,27)/t17-/m1/s1
InChIKeyJEILIZMZSRFTBC-QGZVFWFLSA-N
XLogP2.62
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161991
N-[(2-cyclobutylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-cyclopentylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158987335
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162091
N-[(1-methylindazol-4-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162195
8-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]-2-pyrrolidin-3-yloxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161990
2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157277021
N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162191
8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730492
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71732087
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-propan-2-yl-2-pyrrolidin-3-yloxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161993
1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine
CID 166139407
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid (CID 121248459) is 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid is CC(C)c1cnn2c(NCc3ccccc3CC(=O)O)nc(O[C@@H]3CCCNC3)nc12.
What is the InChIKey of 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is JEILIZMZSRFTBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-14(2)18-13-25-28-20(18)26-22(31-17-8-5-9-23-12-17)27-21(28)24-11-16-7-4-3-6-15(16)10-19(29)30/h3-4,6-7,13-14,17,23H,5,8-12H2,1-2H3,(H,29,30)(H,24,26,27)/t17-/m1/s1.
What are the key properties of 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid?
2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 424.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 121248459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).